Deep neural networks (NNs) are powerful black box predictors that have recently achieved impressive performance on a wide spectrum of tasks. Quantifying predictive uncertainty in NNs is a challenging and yet unsolved problem. Bayesian NNs, which learn a distribution over weights, are currently the state-of-the-art for estimating predictive uncertainty; however these require significant modifications to the training procedure and are computationally expensive compared to standard (non-Bayesian) NNs. We propose an alternative to Bayesian NNs that is simple to implement, readily parallelizable, requires very little hyperparameter tuning, and yields high quality predictive uncertainty estimates. Through a series of experiments on classification and regression benchmarks, we demonstrate that our method produces well-calibrated uncertainty estimates which are as good or better than approximate Bayesian NNs. To assess robustness to dataset shift, we evaluate the predictive uncertainty on test examples from known and unknown distributions, and show that our method is able to express higher uncertainty on out-of-distribution examples. We demonstrate the scalability of our method by evaluating predictive uncertainty estimates on ImageNet.

Mention strong words such as "death" or "praise" to someone who has suicidal thoughts and chances are the neurons in their brains activate in a totally different pattern than those of a non-suicidal person. That's what researchers at University of Pittsburgh and Carnegie Mellon University discovered, and trained algorithms to distinguish, using data from fMRI brain scans. The scientists published the findings of their small-scale study Monday in the journal Nature Human Behaviour. They hope to study a larger group of people and use the data to develop simple tests that doctors can use to more readily identify people at risk of suicide. Suicide is the second-leading cause of death among young adults, according to the U.S. Centers for Disease Control and Prevention.

We define and study partial correlation graphs (PCGs) with variables in a general Hilbert space and their connections to generalized neighborhood regression, without making any distributional assumptions. Using operator-theoretic arguments, and especially the properties of projection operators on Hilbert spaces, we show that these neighborhood regressions have the algebraic structure of a lattice, which we call a neighborhood lattice. This lattice property significantly reduces the number of conditions one has to check when testing all partial correlation relations among a collection of variables. In addition, we generalize the notion of perfectness in graphical models for a general PCG to this Hilbert space setting, and establish that almost all Gram matrices are perfect. Under this perfectness assumption, we show how these neighborhood lattices may be "graphically" computed using separation properties of PCGs. We also discuss extensions of these ideas to directed models, which present unique challenges compared to their undirected counterparts. Our results have implications for multivariate statistical learning in general, including structural equation models, subspace clustering, and dimension reduction. For example, we discuss how to compute neighborhood lattices efficiently and furthermore how they can be used to reduce the sample complexity of learning directed acyclic graphs. Our work demonstrates that this abstract viewpoint via projection operators significantly simplifies existing ideas and arguments from the graphical modeling literature, and furthermore can be used to extend these ideas to more general nonparametric settings.

Traditional statistical wavelet analysis that carries out modeling and inference based on wavelet coefficients under a given, predetermined wavelet transform can quickly lose efficiency in multivariate problems, because such wavelet transforms, which are typically symmetric with respect to the dimensions, cannot adaptively exploit the energy distribution in a problem-specific manner. We introduce a principled probabilistic framework for incorporating such adaptivity---by (i) representing multivariate functions using one-dimensional (1D) wavelet transforms applied to a permuted version of the original function, and (ii) placing a prior on the corresponding permutation, thereby forming a mixture of permuted 1D wavelet transforms. Such a representation can achieve substantially better energy concentration in the wavelet coefficients. In particular, when combined with the Haar basis, we show that exact Bayesian inference under the model can be achieved analytically through a recursive message passing algorithm with a computational complexity that scales linearly with sample size. In addition, we propose a sequential Monte Carlo (SMC) inference algorithm for other wavelet bases using the exact Haar solution as the proposal. We demonstrate that with this framework even simple 1D Haar wavelets can achieve excellent performance in both 2D and 3D image reconstruction via numerical experiments, outperforming state-of-the-art multidimensional wavelet-based methods especially in low signal-to-noise ratio settings, at a fraction of the computational cost.

We consider the problem of inference in a causal generative model where the set of available observations differs between data instances. We show how combining samples drawn from the graphical model with an appropriate masking function makes it possible to train a single neural network to approximate all the corresponding conditional marginal distributions and thus amortize the cost of inference. We further demonstrate that the efficiency of importance sampling may be improved by basing proposals on the output of the neural network. We also outline how the same network can be used to generate samples from an approximate joint posterior via a chain decomposition of the graph.

This paper proposes a method for multi-class classification problems, where the number of classes $K$ is large. The method, referred to as {\em Candidates v.s. Noises Estimation} (CANE), selects a small subset of candidate classes and samples the remaining classes. We show that CANE is always consistent and computationally efficient. Moreover, the resulting estimator has low statistical variance approaching that of the maximum likelihood estimator, when the observed label belongs to the selected candidates with high probability. In practice, we use a tree structure with leaves as classes to promote fast beam search for candidate selection. We also apply the CANE method to estimate word probabilities in neural language models. Experiments show that CANE achieves better prediction accuracy over the Noise-Contrastive Estimation (NCE), its variants and a number of the state-of-the-art tree classifiers, while it gains significant speedup compared to the standard $\mathcal{O}(K)$ methods.

This paper presents a novel variational inference framework for deriving a family of Bayesian sparse Gaussian process regression (SGPR) models whose approximations are variationally optimal with respect to the full-rank GPR model enriched with various corresponding correlation structures of the observation noises. Our variational Bayesian SGPR (VBSGPR) models jointly treat both the distributions of the inducing variables and hyperparameters as variational parameters, which enables the decomposability of the variational lower bound that in turn can be exploited for stochastic optimization. Such a stochastic optimization involves iteratively following the stochastic gradient of the variational lower bound to improve its estimates of the optimal variational distributions of the inducing variables and hyperparameters (and hence the predictive distribution) of our VBSGPR models and is guaranteed to achieve asymptotic convergence to them. We show that the stochastic gradient is an unbiased estimator of the exact gradient and can be computed in constant time per iteration, hence achieving scalability to big data. We empirically evaluate the performance of our proposed framework on two real-world, massive datasets.

Lifelong learning is the problem of learning multiple consecutive tasks in a sequential manner where knowledge gained from previous tasks is retained and used for future learning. It is essential towards the development of intelligent machines that can adapt to their surroundings. In this work we focus on a lifelong learning approach to generative modeling where we continuously incorporate newly observed streaming distributions into our learnt model. We do so through a student-teacher architecture which allows us to learn and preserve all the distributions seen so far without the need to retain the past data nor the past models. Through the introduction of a novel cross-model regularizer, the student model leverages the information learnt by the teacher, which acts as a summary of everything seen till now. The regularizer has the additional benefit of reducing the effect of catastrophic interference that appears when we learn over streaming data. We demonstrate its efficacy on streaming distributions as well as its ability to learn a common latent representation across a complex transfer learning scenario.

Meta learning of optimal classifier error rates allows an experimenter to empirically estimate the intrinsic ability of any estimator to discriminate between two populations, circumventing the difficult problem of estimating the optimal Bayes classifier. To this end we propose a weighted nearest neighbor (WNN) graph estimator for a tight bound on the Bayes classification error; the Henze-Penrose (HP) divergence. Similar to recently proposed HP estimators [berisha2016], the proposed estimator is non-parametric and does not require density estimation. However, unlike previous approaches the proposed estimator is rate-optimal, i.e., its mean squared estimation error (MSEE) decays to zero at the fastest possible rate of $O(1/M+1/N)$ where $M,N$ are the sample sizes of the respective populations. We illustrate the proposed WNN meta estimator for several simulated and real data sets.

This work constructs a hypothesis test for detecting whether an data-generating function $h: R^p \rightarrow R$ belongs to a specific reproducing kernel Hilbert space $\mathcal{H}_0$ , where the structure of $\mathcal{H}_0$ is only partially known. Utilizing the theory of reproducing kernels, we reduce this hypothesis to a simple one-sided score test for a scalar parameter, develop a testing procedure that is robust against the mis-specification of kernel functions, and also propose an ensemble-based estimator for the null model to guarantee test performance in small samples. To demonstrate the utility of the proposed method, we apply our test to the problem of detecting nonlinear interaction between groups of continuous features. We evaluate the finite-sample performance of our test under different data-generating functions and estimation strategies for the null model. Our results reveal interesting connections between notions in machine learning (model underfit/overfit) and those in statistical inference (i.e. Type I error/power of hypothesis test), and also highlight unexpected consequences of common model estimating strategies (e.g. estimating kernel hyperparameters using maximum likelihood estimation) on model inference.